Bandgap calculations and trends of organometal halide perovskites

被引：238

作者：

Castelli, Ivano E. ^{[1
]}

Garcia-Lastra, Juan Maria ^{[1
,2
]}

Thygesen, Kristian S. ^{[1
]}

Jacobsen, Karsten W. ^{[1
]}

机构：

[1] Tech Univ Denmark, Ctr Atom Scale Mat Design CAMD, Dept Phys, DK-2800 Lyngby, Denmark

[2] Tech Univ Denmark, Dept Energy Convers & Storage, DK-4000 Roskilde, Denmark

来源：

APL MATERIALS | 2014年 / 2卷 / 08期

关键词：

SOLAR-CELLS; PHASE-TRANSITION; APPROXIMATION; CONDUCTIVITY; CH3NH3PBI3; EXCHANGE; DESIGN; SCALE;

D O I：

10.1063/1.4893495

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Energy production from the Sun requires a stable efficient light absorber. Promising candidates in this respect are organometal perovskites (ABX(3)), which have been intensely investigated during the last years. Here, we have performed electronic structure calculations of 240 perovskites composed of Cs, CH3NH3, and HC(NH2)(2) as A-cation, Sn and Pb as B-ion, and a combination of Cl, Br, and I as anions. The calculated gaps span over a region from 0.5 to 5.0 eV. In addition, the trends over bandgaps have been investigated: the bandgap increases with an increase of the electronegativities of the constituent species, while it reduces with an increase of the lattice constants of the system. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

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